3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
0.0221 -2.4157 -0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 1.8210 -1.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 -1.5670 1.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3158 2.2514 1.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2835 -6.2485 0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 -5.6138 -1.6787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 -3.9489 2.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5769 2.9048 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 0.1971 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6901 4.1550 -0.8091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7343 -1.6797 -3.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9256 -1.2997 0.9439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2341 3.8520 -0.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4150 -1.1980 0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 -4.9583 0.5584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5387 -4.7504 -0.9362 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0718 -3.8906 1.3895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8144 -3.2987 -1.3350 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2840 2.3224 0.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3335 1.2631 -0.4413 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3476 -2.4884 0.8470 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2589 3.4085 0.3300 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9198 0.7434 -0.7370 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9010 2.7934 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4650 -3.0386 -2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8985 -0.2088 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3535 -0.2496 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0857 1.6814 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 0.5111 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 0.3380 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 1.8574 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0078 2.4431 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 -0.1194 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3925 2.6715 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9027 0.6949 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7219 2.0411 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 0.1095 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 2.8020 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0654 2.2147 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2459 0.8713 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2201 3.0261 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 -4.9758 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -5.0246 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 -4.0840 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 -3.0436 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0363 1.8482 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7937 1.6841 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 -2.2467 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1843 4.1061 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 0.1863 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2592 3.5882 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -3.2142 -2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0569 -3.6669 -3.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8765 -0.5460 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5271 -1.0870 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2411 0.2956 -2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6741 -6.2587 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 -5.3689 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4974 -3.7790 2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5150 3.5778 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7514 -0.2280 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 -0.2028 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0471 4.8702 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 3.4951 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 -1.5358 -4.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6789 3.8507 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2263 0.4113 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2635 3.0031 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1673 2.6441 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1337 4.0679 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6077 -1.6418 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 15 1 0 0 0 0
5 57 1 0 0 0 0
6 16 1 0 0 0 0
6 58 1 0 0 0 0
7 17 1 0 0 0 0
7 59 1 0 0 0 0
8 19 1 0 0 0 0
8 60 1 0 0 0 0
9 20 1 0 0 0 0
9 62 1 0 0 0 0
10 22 1 0 0 0 0
10 63 1 0 0 0 0
11 25 1 0 0 0 0
11 65 1 0 0 0 0
12 33 2 0 0 0 0
13 34 2 0 0 0 0
14 37 1 0 0 0 0
14 71 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 25 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 30 1 0 0 0 0
28 32 2 0 0 0 0
29 31 2 0 0 0 0
29 33 1 0 0 0 0
30 61 1 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
32 64 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 40 2 0 0 0 0
38 39 2 0 0 0 0
38 66 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
40 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C27H30O14/c1-8-3-11-16(13(29)4-8)21(33)17-12(19(11)31)5-10(39-26-24(36)22(34)18(30)9(2)38-26)6-14(17)40-27-25(37)23(35)20(32)15(7-28)41-27/h3-6,9,15,18,20,22-30,32,34-37H,7H2,1-2H3/t9-,15+,18-,20+,22+,23-,24+,25+,26-,27+/m0/s1
4.3 InChlKey
GPSQZOFVCVOOIE-QWVHOXPHSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC3=C(C(=C2)OC4C(C(C(C(O4)CO)O)O)O)C(=O)C5=C(C3=O)C=C(C=C5O)C)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)C5=C(C3=O)C=C(C=C5O)C)O)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
